N-[1-(ethylcarbamoyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 550446
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(c(C(=O)NC2CCN(C(=O)NCC)CC2)cnc1c1ccccc1)O
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C19H23N5O3/c1-2-20-19(27)24-10-8-14(9-11-24)22-17(25)15-12-21-16(23-18(15)26)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,20,27)(H,22,25)(H,21,23,26)
• InChIKey: YITDWMYKUCRKMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(ethylcarbamoyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(ethylcarbamoyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• 别名: N-{1-[(ethylamino)carbonyl]piperidin-4-yl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792306
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0703619
• LogD (pH = 7.4): 2.0701945
• Log P: 2.0703654
• 摩尔折射率: 112.4472 cm^3
• 极化性: 38.628986 Å^3
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 4